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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:49:33 UTC

Update Date

2021-09-26 22:54:26 UTC

HMDB ID

HMDB0245773

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(2-Hydroxyethyl)histidine

Description

3-(2-Hydroxyethyl)histidine belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 3-(2-Hydroxyethyl)histidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(2-hydroxyethyl)histidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(2-Hydroxyethyl)histidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112100492D          

 14 14  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.4747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245773

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CN=CN1CCO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O3/c9-7(8(13)14)3-6-4-10-5-11(6)1-2-12/h4-5,7,12H,1-3,9H2,(H,13,14)

> <INCHI_KEY>
GTRAYRSSCLGTSF-UHFFFAOYSA-N

> <FORMULA>
C8H13N3O3

> <MOLECULAR_WEIGHT>
199.21

> <EXACT_MASS>
199.095691291

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.585655152687984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[1-(2-hydroxyethyl)-1H-imidazol-5-yl]propanoic acid

> <ALOGPS_LOGP>
-3.09

> <JCHEM_LOGP>
-4.086143260715693

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.45901310290595

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.896930861654102

> <JCHEM_PKA_STRONGEST_BASIC>
9.425772256462997

> <JCHEM_POLAR_SURFACE_AREA>
101.36999999999999

> <JCHEM_REFRACTIVITY>
49.248

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[3-(2-hydroxyethyl)imidazol-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.393   5.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.795   0.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.260   1.096   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.404   0.066   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.580   2.602   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -2.475  -0.886   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0245773
HETATM    1  N1  UNL     1       2.204  -1.088   0.981  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.664   0.187   0.468  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.913  -0.048  -0.816  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.226  -0.961  -0.751  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.077  -2.349  -0.876  1.00  0.00           C  
HETATM    6  N2  UNL     1      -1.310  -2.856  -0.831  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.197  -1.864  -0.686  1.00  0.00           C  
HETATM    8  N3  UNL     1      -1.533  -0.677  -0.634  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.187   0.589  -0.470  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.498   0.943   0.953  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.421   1.032   1.800  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.872   0.986   0.046  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.995   0.467   0.197  1.00  0.00           O  
HETATM   14  O3  UNL     1       2.742   2.242  -0.485  1.00  0.00           O  
HETATM   15  H1  UNL     1       2.698  -1.511   0.164  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.975  -0.795   1.645  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.126   0.723   1.244  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.561   0.978  -1.140  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.658  -0.327  -1.594  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.862  -2.872  -0.986  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.285  -1.929  -0.614  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.583   1.407  -0.961  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.162   0.633  -1.037  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.062   1.904   0.988  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.253   0.184   1.325  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.100   1.984   1.853  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.624   3.018   0.185  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3   12   17
CONECT    3    4   18   19
CONECT    4    5    5    8
CONECT    5    6   20
CONECT    6    7    7
CONECT    7    8   21
CONECT    8    9
CONECT    9   10   22   23
CONECT   10   11   24   25
CONECT   11   26
CONECT   12   13   13   14
CONECT   14   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₃N₃O₃

Average Molecular Weight

199.21

Monoisotopic Molecular Weight

199.095691291

IUPAC Name

2-amino-3-[1-(2-hydroxyethyl)-1H-imidazol-5-yl]propanoic acid

Traditional Name

2-amino-3-[3-(2-hydroxyethyl)imidazol-4-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CN=CN1CCO)C(O)=O

InChI Identifier

InChI=1S/C8H13N3O3/c9-7(8(13)14)3-6-4-10-5-11(6)1-2-12/h4-5,7,12H,1-3,9H2,(H,13,14)

InChI Key

GTRAYRSSCLGTSF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Histidine and derivatives

Alternative Parents

Substituents

Histidine or derivatives
Alpha-amino acid
Imidazolyl carboxylic acid derivative
Aralkylamine
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Amino acid
Alkanolamine
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Primary alcohol
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-3.1	ALOGPS
logP	-4.1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	1.9	ChemAxon
pKa (Strongest Basic)	9.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	101.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	49.25 m³·mol⁻¹	ChemAxon
Polarizability	19.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	136.27	30932474
DeepCCS	[M-H]-	132.443	30932474
DeepCCS	[M-2H]-	169.619	30932474
DeepCCS	[M+Na]+	145.158	30932474
AllCCS	[M+H]+	144.3	32859911
AllCCS	[M+H-H2O]+	140.5	32859911
AllCCS	[M+NH4]+	147.8	32859911
AllCCS	[M+Na]+	148.8	32859911
AllCCS	[M-H]-	142.7	32859911
AllCCS	[M+Na-2H]-	143.4	32859911
AllCCS	[M+HCOO]-	144.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(2-Hydroxyethyl)histidine	NC(CC1=CN=CN1CCO)C(O)=O	3124.4	Standard polar	33892256
3-(2-Hydroxyethyl)histidine	NC(CC1=CN=CN1CCO)C(O)=O	1903.8	Standard non polar	33892256
3-(2-Hydroxyethyl)histidine	NC(CC1=CN=CN1CCO)C(O)=O	2237.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(2-Hydroxyethyl)histidine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=CN1CCO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2139.5	Semi standard non polar	33892256
3-(2-Hydroxyethyl)histidine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=CN1CCO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2176.3	Standard non polar	33892256
3-(2-Hydroxyethyl)histidine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=CN1CCO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2449.2	Standard polar	33892256
3-(2-Hydroxyethyl)histidine,3TMS,isomer #2	C[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2305.6	Semi standard non polar	33892256
3-(2-Hydroxyethyl)histidine,3TMS,isomer #2	C[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2286.4	Standard non polar	33892256
3-(2-Hydroxyethyl)histidine,3TMS,isomer #2	C[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2618.6	Standard polar	33892256
3-(2-Hydroxyethyl)histidine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=CN1CCO)N([Si](C)(C)C)[Si](C)(C)C	2275.3	Semi standard non polar	33892256
3-(2-Hydroxyethyl)histidine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=CN1CCO)N([Si](C)(C)C)[Si](C)(C)C	2227.8	Standard non polar	33892256
3-(2-Hydroxyethyl)histidine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=CN1CCO)N([Si](C)(C)C)[Si](C)(C)C	2513.1	Standard polar	33892256
3-(2-Hydroxyethyl)histidine,4TMS,isomer #1	C[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2320.8	Semi standard non polar	33892256
3-(2-Hydroxyethyl)histidine,4TMS,isomer #1	C[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2321.6	Standard non polar	33892256
3-(2-Hydroxyethyl)histidine,4TMS,isomer #1	C[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2313.6	Standard polar	33892256
3-(2-Hydroxyethyl)histidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CCO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2785.3	Semi standard non polar	33892256
3-(2-Hydroxyethyl)histidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CCO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2827.6	Standard non polar	33892256
3-(2-Hydroxyethyl)histidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CCO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2731.1	Standard polar	33892256
3-(2-Hydroxyethyl)histidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2939.4	Semi standard non polar	33892256
3-(2-Hydroxyethyl)histidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2900.5	Standard non polar	33892256
3-(2-Hydroxyethyl)histidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2821.8	Standard polar	33892256
3-(2-Hydroxyethyl)histidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1CCO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2914.4	Semi standard non polar	33892256
3-(2-Hydroxyethyl)histidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1CCO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2871.8	Standard non polar	33892256
3-(2-Hydroxyethyl)histidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1CCO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2743.6	Standard polar	33892256
3-(2-Hydroxyethyl)histidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3148.1	Semi standard non polar	33892256
3-(2-Hydroxyethyl)histidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3100.7	Standard non polar	33892256
3-(2-Hydroxyethyl)histidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2706.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dm-4900000000-fbcecc555e2007f263b2	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Hydroxyethyl)histidine 10V, Positive-QTOF	splash10-0udi-0390000000-3457b533d5b9e99fd150	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Hydroxyethyl)histidine 20V, Positive-QTOF	splash10-0gw0-1910000000-3deb142ee43ab22857ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Hydroxyethyl)histidine 40V, Positive-QTOF	splash10-06us-9800000000-faba5d08157943c7f598	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Hydroxyethyl)histidine 10V, Negative-QTOF	splash10-0f79-0900000000-6807ab6f92b9387d341a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Hydroxyethyl)histidine 20V, Negative-QTOF	splash10-052r-2900000000-3692d9041fac783625ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Hydroxyethyl)histidine 40V, Negative-QTOF	splash10-0ckc-9500000000-153912eee01429b5217a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19981111

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21120587

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-(2-Hydroxyethyl)histidine (HMDB0245773)

MOL for HMDB0245773 (3-(2-Hydroxyethyl)histidine)

3D MOL for HMDB0245773 (3-(2-Hydroxyethyl)histidine)

3D SDF for HMDB0245773 (3-(2-Hydroxyethyl)histidine)

3D-SDF for HMDB0245773 (3-(2-Hydroxyethyl)histidine)

PDB for HMDB0245773 (3-(2-Hydroxyethyl)histidine)

3D PDB for HMDB0245773 (3-(2-Hydroxyethyl)histidine)

SMILES for HMDB0245773 (3-(2-Hydroxyethyl)histidine)

INCHI for HMDB0245773 (3-(2-Hydroxyethyl)histidine)

Structure for HMDB0245773 (3-(2-Hydroxyethyl)histidine)

3D Structure for HMDB0245773 (3-(2-Hydroxyethyl)histidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra